
 CHEMBL545773

 62 65  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL545773

>  <PubChem CID>
10365929

>  <Formula>
C27H29N5O

>  <Molecular Weight>
439.563000

>  <IUPAC Name>
2-[4-[2-(1,2-diphenylethylamino)acetyl]piperazin-1-yl]-2-pyridin-3-ylacetonitrile

>  <XlogP>
3.0

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1CN(CCN1C(C#N)C2=CN=CC=C2)C(=O)CNC(CC3=CC=CC=C3)C4=CC=CC=C4

>  <Isomeric SMILES>
C1CN(CCN1C(C#N)C2=CN=CC=C2)C(=O)CNC(CC3=CC=CC=C3)C4=CC=CC=C4

>  <InChI Std. ID>
InChI=1S/C27H29N5O/c28-19-26(24-12-7-13-29-20-24)31-14-16-32(17-15-31)27(33)21-30-25(23-10-5-2-6-11-23)18-22-8-3-1-4-9-22/h1-13,20,25-26,30H,14-18,21H2

>  <InChI Key>
BGSCELVHAPWUET-UHFFFAOYSA-N

